About [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid (PubChem CID 170795449) has the molecular formula C21H33BClN7O3
and a molecular weight of 477.81 g/mol. Its IUPAC name is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid.
Molecular Properties
| Compound Name | [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid |
|---|
| PubChem CID | 170795449 |
|---|
| Molecular Formula | C21H33BClN7O3 |
|---|
| Molecular Weight | 477.81 g/mol |
|---|
| Exact Mass | 477.24 |
|---|
| IUPAC Name | [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid |
|---|
| SMILES | CN1CCC(NC(CCCCB(O)O)c2nnnn2CC(=O)NCc2ccc(Cl)cc2)CC1 |
|---|
| InChI | InChI=1S/C21H33BClN7O3/c1-29-12-9-18(10-13-29)25-19(4-2-3-11-22(32)33)21-26-27-28-30(21)15-20(31)24-14-16-5-7-17(23)8-6-16/h5-8,18-19,25,32-33H,2-4,9-15H2,1H3,(H,24,31) |
|---|
| InChIKey | FIBNBQBLSUCQLV-UHFFFAOYSA-N |
|---|
| XLogP | 1.01 |
|---|
| TPSA | 128.43 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 477.81 |
| LogP ≤ 5 | 1.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid?
The IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid (CID 170795449) is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid.
What is the SMILES notation for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid?
The canonical SMILES for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid is CN1CCC(NC(CCCCB(O)O)c2nnnn2CC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid?
The InChIKey is FIBNBQBLSUCQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BClN7O3/c1-29-12-9-18(10-13-29)25-19(4-2-3-11-22(32)33)21-26-27-28-30(21)15-20(31)24-14-16-5-7-17(23)8-6-16/h5-8,18-19,25,32-33H,2-4,9-15H2,1H3,(H,24,31).
What are the key properties of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid?
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid has a molecular weight of 477.81 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-[(1-methylpiperidin-4-yl)amino]pentyl]boronic acid is sourced from PubChem (CID 170795449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).